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The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…
Structural defects in materials such as vacancies, grain boundaries, and dislocations may trap hydrogen and a local accumulation of hydrogen at these defects can lead to the degradation of the materials properties. An important aspect in…
Graphene-based membranes have been investigated as promising candidates for water filtration and gas separation applications. Experimental evidences have shown that graphene oxide can be impermeable to liquids, vapors and gases, while…
We investigate the dynamics of water confined in soft ionic nano-assemblies, an issue critical for a general understanding of the multi-scale structure-function interplay in advanced materials. We focus in particular on hydrated…
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4…
A thermodynamically consistent mathematical model for hydrogen adsorption in metal hydrides is proposed. Beside hydrogen diffusion, the model accounts for phase transformation accompanied by hysteresis, swelling, temperature and heat…
Hydrogen embrittlement of uranium, which arises due to the formation of a structurally weak pyrophoric hydride, poses a major safety risk in material applications. Previous experiments have shown that hydriding begins on top or near the…
The layers of graphene oxide (GO) are found to be good for permeation of water but not for helium (Science 2012 335 (6067): 442-444) suggesting that the GO layers are dynamic in the formation of permeation route depending on the environment…
Kinetic understanding of hydrogen co-reduction of multinary and multi-phase oxides is of interest for enhancing sustainability of alloy production and transition to a hydrogen-based economy. Benefits include decrease in energy consumption,…
A hydrophobic constriction site can act as an efficient barrier to ion and water permeation if its diameter is less than the diameter of an ion's first hydration shell. This hydrophobic gating mechanism is thought to operate in a number of…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
The development of plasmonic and metamaterial devices requires the research of high-performance materials, alternative to standard noble metals. Renewed as refractory stable compound for durable coatings, titanium nitride has been recently…
Underground hydrogen storage in saline aquifers is a potential solution for seasonal renewable energy storage. Among potential storage sites, facilities used for underground natural gas storage have advantages, including well-characterized…
We demonstrate that graphene coating can provide an efficient protection from oxidation by posing a high energy barrier to the path of oxygen atom, which could have penetrated from the top of graphene to the reactive surface underneath.…
The use of a novel three-dimensional graphene structure allows circumventing the limitations of the two-dimensional nature of graphene and its application in hydrogen absorption. Here we investigate hydrogen-bonding on monolayer graphene…
To reduce the emission of greenhouse gases by the steel industry, particularly for ironmaking, the production of DRI (Direct Reduced Iron) using hydrogen as the reducing gas instead of carbon monoxide is being considered. In this context,…
Fabricating patterned nanostructures with matter waves can help to realise new nanophotonic devices. However, due to dispersion effects, designing patterns with nanoscale features is challenging. Here, we consider the propagation of a…
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of…
Friction is one of the main sources of dissipation at liquid water/solid interfaces. Despite recent progress, a detailed understanding of water/solid friction in connection with the structure and energetics of the solid surface is lacking.…